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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Toward Integrated Seasonal Predictions of Land and Ocean Carbon Flux: Lessons from the 2015-16 El Nino

Seasonal forecasts made by coupled atmosphere-ocean general circulation models (GCMs) are increasingly able to provide skillful forecasts of climate anomalies. At some centers, the capabilities of these models are being expanded to represent carbon-climate feedbacks including ocean biogeochemistry (OB), terrestrial biosphere (TB) interactions, and fires. These advances raise the question of whether such models can support skillful forecasts of carbon fluxes.Here, we examine whether land and ocean carbon flux anomalies associated with the 2015-16 El Nino could have been predicted months in advance. This El Nino was noteworthy for the magnitude of the ocean temperature perturbation, the skill with which this perturbation was predicted, and the extensive satellite observations that can be used to track its impact. We explore this topic using NASA's Goddard Earth Observing System (GEOS) model, which routinely produces an ensemble of seasonal climate forecasts, and a suite of offline dynamical and statistical models that estimate carbon flux processes. Using GEOS forecast fields from 2015-16 to force flux model hindcasts shows that these models are able to reproduce significant features observed by satellites. Specifically, OB hindcasts are able to predict anomalies in chlorophyll distributions with lead times of 3-4 months. The ability of TB hindcasts to reproduce NDVI anomalies is driven by the skill of the climate forecast, which is greatest at short lead times over tropical landmasses. Statistical fire forecasts driven by ocean climate indices are able to predict burned area in the tropics with lead times of 3-12 months. We also integrate the ocean and land hindcast fluxes into the GEOS GCM to examine the magnitude of the atmospheric carbon dioxide anomaly and compare with satellite and ground-based observations.While seasonal forecasting remains an active area of research, these results demonstrate that forecasts of carbon flux processes can support a variety of applications, potentially allowing scientists to understand carbon-climate feedbacks as they happen and to capitalize on more flexible satellite technologies that allow areas of interest to be targeted with lead times of weeks to months. We also provide a first glimpse at the spring 2019 carbon forecast using the GEOS-based forecasting system.

Ott, L.↗
DOE OSTI2026

Stochastic equilibrium Raman spectroscopy (STERS)

In this manuscript, we propose a new method for cavity- and surface-enhanced Raman spectroscopy (SERS) with improved temporal resolution in the measurement of stochastic Raman spectral fluctuations. Our approach combines Fourier spectroscopy and photon correlation to decouple the integration time from the temporal resolution. Using statistical optics Monte Carlo simulations, we establish the relationship between time resolution and Raman signal strength, revealing that typical Raman spectral fluctuations, commensurate with molecular conformational dynamics, can theoretically be resolved on micro- to millisecond timescales. The method can further extract average single-molecule dynamics from small sub-ensembles, thereby potentially mitigating challenges in achieving strictly single-molecule isolation on SERS substrates.

Cobb-Bruno, Colburn [University of California, Ber↗
NASA NTRS1994

Semiclassical Study of the Wave Vector Dependence of the Interband Impact Ionization Rate in Bulk Silicon

We present calculations of the interband impact ionization rate calculated using a wave vector dependent (k-dependent) semiclassical formulation of the transition rate. The transition rate is determined using Fermi's golden rule from a two-body screened Coulomb interaction assuming energy and momentum conservation. The transition rate is calculated for the first two conduction bands of silicon by numerically integrating over the full Brillouin zone. The overlap integrals in the expression for the transition rate are determined numerically using a 15 band k-p calculation. It is found that the transition rate depends strongly on the initiating electron wave vector (k vector) and that the transition rate is greatest for electrons originating within the second conduction band than the first conduction band. An ensemble Monte Carlo simulation, which includes the numerically determined ionization transition rate as well as the full details of the first two conduction bands, is used to calculate the total impact ionization rate in bulk silicon. Good agreement with the experimentally determined electron ionization rate data is obtained.

Wang, Yang↗
NASA NTRS2016

Developing Atmospheric Retrieval Methods for Direct Imaging Spectroscopy of Gas Giants in Reflected Light I: Methane Abundances and Basic Cloud Properties

Reflected light spectroscopy and photometry of cool, directly imaged extrasolar giant planets are expected to be performed in the next decade by space-based telescopes equipped with optical wavelength coronagraphs and integral field spectrographs, such as the Wide-Field Infrared Survey Telescope (WFIRST). We are developing a new atmospheric retrieval methodology to help assess the science return and inform the instrument design for such future missions, and ultimately interpret the resulting observations. Our retrieval technique employs an albedo model coupled with both a Markov chain Monte Carlo Ensemble Sampler (emcee) and a multimodal nested sampling algorithm (MultiNest) to map the posterior distribution. This combination makes the global evidence calculation more robust for any given model, and highlights possible discrepancies in the likelihood maps. Here we apply this methodology to simulated spectra of cool giant planets. As a proof-of-concept, our current atmospheric model contains 1 or 2 cloud layers, methane as a major absorber, and a H2-He background gas. This 6-to-9 parameter model is appropriate for Jupiter-like planets and can be easily expanded in the future. In addition to deriving the marginal likelihood distribution and confidence intervals for the model parameters, we perform model selection to determine the significance of methane and cloud detection as a function of expected signal-to-noise, in the presence of spectral noise correlations. After internal validation, the method is applied to realistic reflected-light spectra of Jupiter, Saturn, and HD 99492 c, a likely observing target. We find that the presence or absence of clouds and methane can be determined with high accuracy, while parameters uncertainties are model-dependent.

spectroscopy↗
DOE OSTI2022

MISPR : an open-source package for high-throughput multiscale molecular simulations

Computational tools provide a unique opportunity to study and design optimal materials by enhancing our ability to comprehend the connections between their atomistic structure and functional properties. However, designing materials with tailored functionalities is complicated due to the necessity to integrate various computational-chemistry software (not necessarily compatible with one another), the heterogeneous nature of the generated data, and the need to explore vast chemical and parameter spaces. The latter is especially important to avoid bias in scattered data points-based models and derive statistical trends only accessible by systematic datasets. Here, we introduce a robust high-throughput multi-scale computational infrastructure coined MISPR (Materials Informatics for Structure–Property Relationships) that seamlessly integrates classical molecular dynamics (MD) simulations with density functional theory (DFT). By enabling high-performance data analytics and coupling between different methods and scales, MISPR addresses critical challenges arising from the needs of automated workflow management and data provenance recording. The major features of MISPR include automated DFT and MD simulations, error handling, derivation of molecular and ensemble properties, and creation of output databases that organize results from individual calculations to enable reproducibility and transparency. In this work, we describe fully automated DFT workflows implemented in MISPR to compute various properties such as nuclear magnetic resonance chemical shift, binding energy, bond dissociation energy, and redox potential with support for multiple methods such as electron transfer and proton-coupled electron transfer reactions. The infrastructure also enables the characterization of large-scale ensemble properties by providing MD workflows that calculate a wide range of structural and dynamical properties in liquid solutions. MISPR employs the methodologies of materials informatics to facilitate understanding and prediction of phenomenological structure–property relationships, which are crucial to designing novel optimal materials for numerous scientific applications and engineering technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Novel Partitioned Approach for Reduced Order Model—Finite Element Model (ROM-FEM) and ROM-ROM Coupling

Partitioned methods allow one to build a simulation capability for coupled problems by reusing existing single-component codes. In so doing, partitioned methods can shorten code development and validation times for multiphysics and multiscale applications. In this work, we consider a scenario in which one or more of the “codes” being coupled are projection-based reduced order models (ROMs), introduced to lower the computational cost associated with a particular component. We simulate this scenario by considering a model interface problem that is discretized independently on two non-overlapping subdomains. Here we then formulate a partitioned scheme for this problem that allows the coupling between a ROM “code” for one of the subdomains with a finite element model (FEM) or ROM “code” for the other subdomain. The ROM “codes” are constructed by performing proper orthogonal decomposition (POD) on a snapshot ensemble to obtain a low-dimensional reduced order basis, followed by a Galerkin projection onto this basis. The ROM and/or FEM “codes” on each subdomain are then coupled using a Lagrange multiplier representing the interface flux. To partition the resulting monolithic problem, we first eliminate the flux through a dual Schur complement. Application of an explicit time integration scheme to the transformed monolithic problem decouples the subdomain equations, allowing their independent solution for the next time step. We show numerical results that demonstrate the proposed method’s efficacy in achieving both ROM-FEM and ROM-ROM coupling.

de Castro, Amy↗
DOE OSTI2021

Geophysical Retrievals in an Artificial Intelligence (AI) Framework for Illuminating Processes Controlling Water Cycle

Focal Area(s): This white paper responds to Focal Area #3: Insight gleaned from complex data (both observed and simulated) using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI. Science Challenge: This white paper addresses the water-cycle and data-model integration grand challenge. It leverages data from the Atmospheric Radiation Measurement (ARM) Climate Research Facility, and Next-Generation Ecosystem Experiment (NGEE), and Science Focus Area (SFA). The white paper focuses on controlling cloud, precipitation, and radiative properties as observed and simulated by the Earth System Models (ESM). The described framework can be readily applied to any other ensemble of instruments, including satellites and other ground-based networks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The Page curve for reflected entropy

We study the reflected entropy $S_{R}$ in the West Coast Model, a toy model of black hole evaporation consisting of JT gravity coupled to end-of-the-world branes. We demonstrate the validity of the holographic duality relating it to the entanglement wedge cross section away from phase transitions. Further, we analyze the important non-perturbative effects that smooth out the discontinuity in the phase transition. By performing the gravitational path integral, we obtain the reflected entanglement spectrum analytically. The spectrum takes a simple form consisting of superselection sectors, which we interpret as a direct sum of geometries, a disconnected one and a connected one involving a closed universe. We find that area fluctuations of $\textit{O}$$\sqrt{G_N}$ spread out the $S_{R}$ phase transition in the canonical ensemble, analogous to the entanglement entropy phase transition. We also consider a Renyi generalization of the reflected entropy and show that the location of the phase transition varies as a function of the Renyi parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2011

Land Surface Verification Toolkit (LVT) - A Generalized Framework for Land Surface Model Evaluation

Model evaluation and verification are key in improving the usage and applicability of simulation models for real-world applications. In this article, the development and capabilities of a formal system for land surface model evaluation called the Land surface Verification Toolkit (LVT) is described. LVT is designed to provide an integrated environment for systematic land model evaluation and facilitates a range of verification approaches and analysis capabilities. LVT operates across multiple temporal and spatial scales and employs a large suite of in-situ, remotely sensed and other model and reanalysis datasets in their native formats. In addition to the traditional accuracy-based measures, LVT also includes uncertainty and ensemble diagnostics, information theory measures, spatial similarity metrics and scale decomposition techniques that provide novel ways for performing diagnostic model evaluations. Though LVT was originally designed to support the land surface modeling and data assimilation framework known as the Land Information System (LIS), it also supports hydrological data products from other, non-LIS environments. In addition, the analysis of diagnostics from various computational subsystems of LIS including data assimilation, optimization and uncertainty estimation are supported within LVT. Together, LIS and LVT provide a robust end-to-end environment for enabling the concepts of model data fusion for hydrological applications. The evolving capabilities of LVT framework are expected to facilitate rapid model evaluation efforts and aid the definition and refinement of formal evaluation procedures for the land surface modeling community.

Kumar, Sujay V.↗
NASA NTRS2021

Automated Data Accountability for Missions in Mars Rover Data

As the Mars Curiosity Rover transmits data to the JPL Ground Data System (GDS), it frequently observes data loss and corruption, requiring re-transmits from the rover and Ground Data System Analysts (GDSA) to monitor the downlink process. As new missions are launched, the GDSA team redistributes analysts to these new missions, causing shortages in previous missions. The GDSA team can significantly benefit from the automation and optimization of the downlink process of telemetry data. In fact, there is a need for a better understanding of why the data is corrupted, so that the GDSA team can best determine the root cause of the issues in the GDS. This paper presents machine learning and deep learning based approaches to automate and optimize the detection of data loss. We first created a pipeline to automatically accumulate data from the telemetry databases (MAROS, Telemetry Data Storage, and GDS Elastic Search Database) in the downlink process. With our newly created datasets, we perform feature selection to supplement the GDSA understanding of the downlink process and provide supplemental analysis on the importance of different features. We implement various machine learning and deep learning based models, including support vector machines, ensemble methods, and deep neural networks and evaluate their accuracies in identifying whether a downlink process is complete or incomplete. We utilize fast hyperparameter optimization methods that allow our models to quickly be re-trained, allowing them to quickly be tuned and optimized on daily incoming data in real time. This hyperparameter optimization also allows our methods to be quickly integrated into other JPL missions. Our results show that our best-performing machine learning and deep learning based models outperform the existing GDSA detection software by 6 accuracy points and can aid analysts by providing insights into the data accountability problem. Since these various machine learning and deep learning approaches vary significantly in interpretability, we provide a discussion on the tradeoffs between their performance and trustworthiness in helping detect issues in data transmission.

Divsalar, Dariush↗
DOE OSTI2020

Disproving the Bodélé Depression as the Primary Source of Dust Fertilizing the Amazon Rainforest

Motivated by the ongoing debates about the relative contribution of specific North African dust sources to the transatlantic dust transport to the Amazon Basin, the current study integrates a suite of satellite observations into a novel trajectory analysis framework to investigate dust transport from the leading two North African dust sources, namely, the Bodélé depression and El Djouf. In particular, this approach provides observation-constrained quantification of the dust's dry and wet deposition along its transport pathways and is validated against multiple satellite observations. The current large ensemble trajectory simulations identify favorable transport pathways from the El Djouf across the Atlantic Ocean with respect to seasonal rain belts. The limited potential for long-range transport of dust from the Bodélé depression is attributed to the currently identified extensive near-source dust removal primarily by dry and wet deposition during boreal winter and summer, respectively.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1982

Stationarity of magnetohydrodynamic fluctuations in the solar wind

Solar wind research and studies of charged particle propagation often assume that the interplanetary magnetic field represents a stationary random process. The extent to which ensemble averages of the solar wind magnetic fields follow the asymptotic behavior predicted by the ergodic theorem was investigated. Several time periods, including a span of nearly two years, are analyzed. Data intervals which span many solar rotations satisfy the conditions of weak stationarity if the effects of solar rotation are included in the asymptotic analysis. Shorter intervals which include a small integral number of interplanetary sectors also satisfy weak stationarity. The results are illustrated using magnetometer data from the ISEE-3, Voyager and IMP spacecraft.

Matthaeus, W. H.↗
NASA NTRS1982

Tone-excited jet: Theory and experiments

A detailed study to understand the phenomenon of broadband jet-noise amplification produced by upstream discrete-tone sound excitation has been carried out. This has been achieved by simultaneous acquisition of the acoustic, mean velocity, turbulence intensities, and instability-wave pressure data. A 5.08 cm diameter jet has been tested for this purpose under static and also flight-simulation conditions. An open-jet wind tunnel has been used to simulate the flight effects. Limited data on heated jets have also been obtained. To improve the physical understanding of the flow modifications brought about by the upstream discrete-tone excitation, ensemble-averaged schlieren photographs of the jets have also been taken. Parallel to the experimental study, a mathematical model of the processes that lead to broadband-noise amplification by upstream tones has been developed. Excitation of large-scale turbulence by upstream tones is first calculated. A model to predict the changes in small-scale turbulence is then developed. By numerically integrating the resultant set of equations, the enhanced small-scale turbulence distribution in a jet under various excitation conditions is obtained. The resulting changes in small-scale turbulence have been attributed to broadband amplification of jet noise. Excellent agreement has been found between the theory and the experiments. It has also shown that the relative velocity effects are the same for the excited and the unexcited jets.

Ahuja, K. K.↗
NASA NTRS1994

The tropical water and energy cycles in a cumulus ensemble model. Part 1: Equilibrium climate

A cumulus ensemble model is used to study the tropical water and energy cycles and their role in the climate system. The model includes cloud dynamics, radiative processes, and microphysics that incorporate all important production and conversion processes among water vapor and five species of hydrometeors. Radiative transfer in clouds is parameterized based on cloud contents and size distributions of each bulk hydrometeor. Several model integrations have been carried out under a variety of imposed boundary and large-scale conditions. In Part 1 of this paper, the primary focus is on the water and heat budgets of the control experiment, which is designed to simulate the convective - radiative equilibrium response of the model to an imposed vertical velocity and a fixed sea surface temperature at 28 C. The simulated atmosphere is conditionally unstable below the freezing level and close to neutral above the freezing level. The equilibrium water budget shows that the total moisture source, M(sub s), which is contributed by surface evaporation (0.24 M(sub s)) and the large-scale advection (0.76 M(sub s)), all converts to mean surface precipitation bar-P(sub s). Most of M(sub s) is transported verticaly in convective regions where much of the condensate is generated and falls to surface (0.68 bar-P(sub s)). The remaining condensate detrains at a rate of 0.48 bar-P(sub s) and constitutes 65% of the source for stratiform clouds above the melting level. The upper-level stratiform cloud dissipates into clear environment at a rate of 0.14 bar-P(sub s), which is a significant moisture source comparable to the detrained water vapor (0.15 bar-P(sub s)) to the upper troposphere from convective clouds. In the lower troposphere, stratiform clouds evaporate at a rate of 0.41 bar-P(sub s), which is a more dominant moisture source than surface evaporation (0.22 bar-P(sub s)). The precipitation falling to the surface in the stratiform region is about 0.32 bar-P(sub s). The associated latent heating in the water cycle is the dominant source in the heat budget that generates a net upward motion in convective regions, upper stratiform regions (above the freezing level), and a downward motion in the lower stratiform regions. The budgets reveal a cycle of water and energy resulted from radiation-dynamic-convection interactions that maintain equilibrium of the atmosphere.

Sui, C. H.↗
DOE OSTI2025

Wide-field microwave magnetic field imaging with nitrogen-vacancy centers in diamond

Non-invasive imaging of microwave (MW) magnetic fields with microscale lateral resolution is pivotal for various applications, such as MW technologies and integrated circuit failure analysis. Diamond nitrogen-vacancy (NV) center magnetometry has emerged as an ideal tool, offering micrometer-scale resolution, millimeter-scale field of view, high sensitivity, and non-invasive imaging compatible with diverse samples. However, up until now, it has been predominantly used for imaging of static or low-frequency magnetic fields or, concerning MW field imaging, to directly characterize the same microwave device used to drive the NV spin transitions. In this work, we leverage an NV center ensemble in diamond for wide-field imaging of MW magnetic fields generated by a test device employing a differential measurement protocol. The microscope is equipped with a MW loop to induce Rabi oscillations between NV spin states, and the MW field from the device-under-test is measured through local deviations in the Rabi frequency. This differential protocol yields magnetic field maps of a 2.57 GHz MW field with a sensitivity of ∼9 μT Hz −1/2 for a total measurement duration of T=357 s, covering a 340 × 340 μm 2 field of view with a micrometer-scale spatial resolution and a device-under-test input power dynamic range of 30 dB. This work demonstrates a novel NV magnetometry protocol, based on differential Rabi frequency measurement, that extends NV wide-field imaging capabilities to imaging of weak MW magnetic fields that would be difficult to measure directly through standard NV Rabi magnetometry.

crystallographic defects↗
DOE OSTI2024

Data and scripts associated with the manuscript "A Hydrogeophysical Framework to Assess Infiltration During a Simulated Ecosystem-Scale Flooding Experiment”

This package contains the data and scripts used in "A hydrogeophysical framework to assess infiltration during a simulated ecosystem-scale flooding experiment" (Adebayo et al., 2023). The Geophysics folder contains two subfolders containing Ground Penetrating Radar (GPR) and Electrical Resistivity Imaging (ERI) datasets acquired between August 23 and August 26, 2021. The GPR subfolder contains raw data (Tempest_Project.GPZ) and processed results using the Sensors and Software EKKO Project software. The ERI subfolder contains two additional subfolders named Static and Timelapse. The Static subfolder contains background resistivity datasets acquired before infiltration, both raw and inverted results using the ResIpy code. The Timelapse subfolder contains repeated resistivity datasets acquired during infiltration on two profiles, along with raw and inverted results using the ResIpy code. The Flow model folder contains ATS model simulation files. The Geophysics-informed subfolder contains simulation datasets for two profiles generated using information from the geophysics data. The National_database-informed subfolder contains simulation datasets for two profiles generated using information from a national soil database. Each subfolder contains initial simulation results, multiple ensembles, and final simulation files. The Sensitivity_analysis folder contains the observation files exported from the flow model, notebooks used in running the code, and sensitivity analysis results showing the sensitivity of different parameters over a 48-hour period. We used mutual information-based global sensitivity analysis for the sensitivity analysis, following Jiang et al., 2022. This study shows a novel approach that integrates geophysical data with hydrological modeling to understand subsurface flow during coastal flooding.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Insights into the Mechanism of Methanol Steam Reforming Tandem Reaction over CeO 2 Supported Single-Site Catalysts

We demonstrated how the special synergy between a noble metal single site and neighboring oxygen vacancies provides an "ensemble reaction pool" for high hydrogen generation efficiency and carbon dioxide (CO 2 ) selectivity of a tandem reaction: methanol steam reforming. Specifically, the hydrogen generation rate over single site Ru 1 /CeO 2 catalyst is up to 9360 mol H 2 per mol Ru per hour (579 mL H2 g Ru -1 s -1 ) with 99.5% CO 2 selectivity. Reaction mechanism study showed that the integration of metal single site and O vacancies facilitated the tandem reaction, which consisted of methanol dehydrogenation, water dissociation, and the subsequent water gas shift (WGS) reaction. In addition, the strength of CO adsorption and the reaction activation energy difference between methanol dehydrogenation and WGS reaction play an important role in determining the activity and CO 2 selectivity. Our study paves the way for the further rational design of single site catalysts at the atomic scale. Furthermore, the development of such highly efficient and selective hydrogen evolution systems promises to deliver highly desirable economic and ecological benefits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Developing a complete AI-accelerated workflow for superconductor discovery

The quest to identify new superconducting materials with enhanced properties is hindered by the prohibitive cost of computing electron-phonon spectral functions, severely limiting the materials space that can be explored. Here, we introduce a Bootstrapped Ensemble of Equivariant Graph Neural Networks (BEE-NET), a machine-learning model trained to predict the Eliashberg spectral function and superconducting critical temperature with a mean-absolute-error of 0.87 K relative to DFT-based Allen-Dynes calculations. Intriguingly, BEE-NET achieves a true-negative-rate of 99.4%, enabling highly efficient screening for the rare property of superconductivity. Integrated into a multi-stage, AI-accelerated discovery pipeline that incorporates elemental-substitution strategies and machine-learned interatomic potentials, our workflow reduced over 1.3 million candidate structures to 741 dynamically and thermodynamically stable compounds with DFT-confirmed T c > 5 K. We report the successful synthesis and experimental confirmation of superconductivity in two of these previously unreported compounds. This study establishes a data-driven framework that integrates machine learning, quantum calculations, and experiments to systematically accelerate superconductor discovery.

Gibson, Jason B. [Quantum Formatics, Cambridge, MA↗